| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5406095 | Journal of Magnetic Resonance | 2011 | 8 Pages |
Abstract
⺠Spin Hamiltonian parameters for [Fe(H2O)6]2+ were determined by high-field EPR. ⺠Ligand-field theory analysis confirmed that the ground state of Fe2+ is 5A1. ⺠Unrestricted Hartree-Fock calculations properly reproduced the results. ⺠The Density Functional Theory was much less successful.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
![High-frequency and -field EPR and FDMRS study of the [Fe(H2O)6]2+ ion in ferrous fluorosilicate](/preview/png/5406095.png "First Page Preview: High-frequency and -field EPR and FDMRS study of the [Fe(H2O)6]2+ ion in ferrous fluorosilicate")
Authors
J. Krzystek, D. Smirnov, Christoph Schlegel, Joris van Slageren, Joshua Telser, Andrew Ozarowski,